Detailed information for compound 1840484

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.33 | Formula: C20H26INO2
  • H donors: 0 H acceptors: 0 LogP: 4.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[N+](C[C@H]1CO[C@@H](O1)C(c1ccccc1)c1ccccc1)(C)C.[I-]
  • InChi: 1S/C20H26NO2.HI/c1-21(2,3)14-18-15-22-20(23-18)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18-20H,14-15H2,1-3H3;1H/q+1;/p-1/t18-,20-;/m0./s1
  • InChiKey: QQVODEDJDRXHCO-MKSBGGEFSA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Muscarinic acetylcholine receptor M3 Starlite/ChEMBL No references
Cavia porcellus Muscarinic receptor 2 Starlite/ChEMBL No references
Oryctolagus cuniculus Uncharacterized protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis serotonin receptor Uncharacterized protein   460 aa 434 aa 27.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic receptor 2   466 aa 463 aa 24.4 %
Onchocerca volvulus Muscarinic receptor 2   466 aa 472 aa 25.4 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M3   587 aa 504 aa 26.8 %
Schistosoma mansoni biogenic amine receptor Muscarinic receptor 2   466 aa 468 aa 23.5 %
Schistosoma mansoni amine GPCR Muscarinic receptor 2   466 aa 455 aa 23.7 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic receptor 2   466 aa 462 aa 20.1 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic receptor 2   466 aa 463 aa 26.4 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic receptor 2   466 aa 462 aa 19.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Uncharacterized protein   460 aa 467 aa 25.5 %
Echinococcus granulosus biogenic amine 5HT receptor Uncharacterized protein   460 aa 434 aa 27.0 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic receptor 2   466 aa 419 aa 21.7 %
Echinococcus granulosus g protein coupled receptor Muscarinic receptor 2   466 aa 480 aa 19.8 %
Schistosoma mansoni biogenic amine (dopamine) receptor Muscarinic receptor 2   466 aa 484 aa 25.2 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic receptor 2   466 aa 495 aa 26.7 %
Loa Loa (eye worm) hypothetical protein Uncharacterized protein   460 aa 432 aa 21.3 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic receptor 2   466 aa 497 aa 25.4 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M3   587 aa 506 aa 34.6 %
Schistosoma mansoni histamine-responsive GPCR (AAF21638) Muscarinic receptor 2   466 aa 535 aa 23.0 %
Schistosoma mansoni biogenic amine receptor Muscarinic receptor 2   466 aa 485 aa 23.7 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Uncharacterized protein   460 aa 462 aa 23.4 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic receptor 2   466 aa 457 aa 26.5 %
Echinococcus multilocularis g protein coupled receptor Muscarinic receptor 2   466 aa 482 aa 19.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.5501 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.5501 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.5501 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.5501 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.5501 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.5501 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.5501 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.5501 1 1
Giardia lamblia Kinase, CMGC MAPK 0.5501 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.5501 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.5501 1 0.5
Trypanosoma brucei protein kinase, putative 0.5501 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.5501 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.5501 1 1
Schistosoma mansoni serine/threonine protein kinase 0.5501 1 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.5501 1 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.5501 1 1
Echinococcus granulosus mitogen activated protein kinase 0.5501 1 1
Trichomonas vaginalis CMGC family protein kinase 0.5501 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.5501 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 7.24 Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr ChEMBL. No reference
Kd (binding) = 7.46 Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min ChEMBL. No reference
Kd (binding) = 8.14 Antagonist activity at Oryctolagus cuniculus (rabbit) vas deferens M1 receptor after 1 hr ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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